On the Estimation of
Anharmonic Densities of States
of Molecules

Liu Ming and Sture Nordholm,
Department of Physical Chemistry, Göteborg University
S-41296, Sweden

and

Harold W. Schranz
Research School of Chemistry, Australian National University
Canberra, ACT 0200, Australia

Abstract:

A simulation method for the estimation of anharmonic densities of states of classical molecular models is described. The method is based on the equilibrium energy distribution established in an uncoupled dimer of the anharmonic molecule and a reference molecule whose density of states is known analytically as a function of energy. Applications to one-dimensional chain molecules and small clusters of atoms joined by Morse bonds indicate that the method is both simple and reliable.

• Introduction
• Theory
• Numerical Implementation and Results
  • Numerical Implementation of EMS simulation
  • Anharmonic densities of states of one dimensional chain molecules
  • Anharmonic densities of states of three dimensional diatom molecule
  • Anharmonic densities of states of Morse clusters
• Discussion and Conclusion
• Acknowledgment
• References
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